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Acta Cryst. (2003). E59, i154-i155 [ doi:10.1107/S160053680302378X ]
Hexaamminechromium(III) diaquatetrachlorosodium(I)
E. Alig, L. Fink and M. Bolte
Online 31 October 2003
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(Cr-N) = 0.004 Å
- R factor = 0.037
- wR factor = 0.073
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93
Alert level B
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
H precedes Cl
Sequence must be C, H, then alphabetical.
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6C ... ?
PLAT731_ALERT_1_C Bond Calc 0.88(3), Rep 0.881(10) ...... 3.00 su-Rat
N1 -H1A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.88(4), Rep 0.873(10) ...... 4.00 su-Rat
N2 -H2B 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.88(3), Rep 0.875(10) ...... 3.00 su-Rat
N2 -H2C 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.88(3), Rep 0.877(10) ...... 3.00 su-Rat
N3 -H3A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.88(3), Rep 0.875(10) ...... 3.00 su-Rat
N4 -H4A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.87(3), Rep 0.877(10) ...... 3.00 su-Rat
N5 -H5C 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.87(3), Rep 0.874(10) ...... 3.00 su-Rat
N6 -H6C 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.837(10) ...... 3.00 su-Rat
O1 -H1E 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Rat
O2 -H2E 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(3), Rep 0.881(10) ...... 3.00 su-Rat
N1 -H1A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(4), Rep 0.873(10) ...... 4.00 su-Rat
N2 -H2B 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(3), Rep 0.875(10) ...... 3.00 su-Rat
N2 -H2C 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(3), Rep 0.875(10) ...... 3.00 su-Rat
N2 -H2C 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(3), Rep 0.877(10) ...... 3.00 su-Rat
N3 -H3A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(3), Rep 0.875(10) ...... 3.00 su-Rat
N4 -H4A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.87(3), Rep 0.877(10) ...... 3.00 su-Rat
N5 -H5C 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.87(3), Rep 0.874(10) ...... 3.00 su-Rat
N6 -H6C 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.837(10) ...... 3.00 su-Rat
O1 -H1E 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Rat
O2 -H2E 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.43(4), Rep 2.426(14) ...... 2.86 su-Rat
H2B -CL1 1.555 4.466
PLAT736_ALERT_1_C H...A Calc 2.49(3), Rep 2.487(14) ...... 2.14 su-Rat
H3B -CL2 1.555 2.665
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 27.12
From the CIF: _reflns_number_total 2941
From the CIF: _diffrn_reflns_limit_ max hkl 8. 10. 27.
From the CIF: _diffrn_reflns_limit_ min hkl -9. -10. -27.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 9. 11. 29.
Calculated minimum hkl -9. -11. -29.
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.12
From the CIF: _reflns_number_total 2941
Count of symmetry unique reflns 1880
Completeness (_total/calc) 156.44%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1061
Fraction of Friedel pairs measured 0.564
Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
24 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
25 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
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